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GPCR

NameSubstance-P receptor
SpeciesCavia porcellus (Guinea pig)
GeneTACR1
SynonymNK-1 receptor
NK-1R
SPR
Tachykinin receptor 1
DiseaseN/A for non-human GPCRs
Length407
Amino acid sequenceMDNVLPVDSDLFPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPSHPDKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAADYEGLEMKSTRYFQTQGSVYKVSRLETTISTVVGAHEEDPEEGPKATPSSLDLTSNGSSRSNSKTVTESSSFYSNMLS
UniProtP30547
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3942
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL96442
Molecular formulaC41H45N5O5
IUPAC name[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
Molecular weight687.841
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP5.8
SynonymsBDBM50290717
SCHEMBL7947303
(3-Phenyl-3-{2-[4-(1-pyridin-2-ylmethyl-1H-benzoimidazole-2-carbonyl)-piperidin-1-yl]-ethyl}-pyrrolidin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
Inchi KeyAOMZRTTZRBZOAC-UHFFFAOYSA-N
Inchi IDInChI=1S/C41H45N5O5/c1-49-35-25-30(26-36(50-2)38(35)51-3)40(48)45-24-19-41(28-45,31-11-5-4-6-12-31)18-23-44-21-16-29(17-22-44)37(47)39-43-33-14-7-8-15-34(33)46(39)27-32-13-9-10-20-42-32/h4-15,20,25-26,29H,16-19,21-24,27-28H2,1-3H3
PubChem CID10233656
ChEMBLCHEMBL96442
IUPHARN/A
BindingDB50290717
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC507.56 nMBioorg. Med. Chem. Lett., (1997) 7:22:2825ChEMBL
IC507.6 nMN/ABindingDB
IC5027.0 nM, Bioorg. Med. Chem. Lett., (1997) 7:22:2819BindingDB,ChEMBL

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